4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-one

• ChemBase编号: 598773
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc(c1C)CC)N)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C17H27N5O/c1-3-14-12(2)16(20-17(18)19-14)21-9-10-22(15(23)11-21)13-7-5-4-6-8-13/h13H,3-11H2,1-2H3,(H2,18,19,20)
• InChIKey: OUVREOFRQUAAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-one
• IUPAC传统名: 4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-one
• 别名: 4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1-cyclohexylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.69152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0079708
• LogD (pH = 7.4): 2.3284326
• Log P: 2.6935627
• 摩尔折射率: 93.1158 cm^3
• 极化性: 34.358063 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3